Summary

IMPPAT Phytochemical identifier: IMPHY014275

Phytochemical name: N,N-dimethyltryptophan

Synonymous chemical names:
n,n-dimethyltryptophan

External chemical identifiers:
CID:13946332, SureChEMBL:SCHEMBL3855614

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Chemical structure information

SMILES:
CN([C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C

InChI:
InChI=1S/C13H16N2O2/c1-15(2)12(13(16)17)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14H,7H2,1-2H3,(H,16,17)/t12-/m0/s1

InChIKey:
SOSHNYKNINOSTB-LBPRGKRZSA-N

DeepSMILES:
CN[C@H]C=O)O))Ccc[nH]cc5cccc6)))))))))))C

Functional groups:
CC(=O)O, CN(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolyl carboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.229

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Chemical structure download